D,L-2-amino-3(cis),5-hexadienoic acid
| Internal ID | c8229163-01fb-4c40-915b-26975b2f128c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | (3Z)-2-aminohexa-3,5-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H9NO2/c1-2-3-4-5(7)6(8)9/h2-5H,1,7H2,(H,8,9)/b4-3- |
| InChI Key | LAVTULVXLBWEBX-ARJAWSKDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C6H9NO2 |
| Molecular Weight | 127.14 g/mol |
| Exact Mass | 127.063328530 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | 0.14 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| D,L-2-amino-3(cis),5-hexadienoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.5072 | 50.72% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.5296 | 52.96% |
| OATP2B1 inhibitior | - | 0.8668 | 86.68% |
| OATP1B1 inhibitior | + | 0.9569 | 95.69% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9560 | 95.60% |
| P-glycoprotein inhibitior | - | 0.9896 | 98.96% |
| P-glycoprotein substrate | - | 0.9929 | 99.29% |
| CYP3A4 substrate | - | 0.7396 | 73.96% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.8139 | 81.39% |
| CYP3A4 inhibition | - | 0.8544 | 85.44% |
| CYP2C9 inhibition | - | 0.9236 | 92.36% |
| CYP2C19 inhibition | - | 0.9368 | 93.68% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.9427 | 94.27% |
| CYP2C8 inhibition | - | 0.9717 | 97.17% |
| CYP inhibitory promiscuity | - | 0.9882 | 98.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5474 | 54.74% |
| Carcinogenicity (trinary) | Non-required | 0.6375 | 63.75% |
| Eye corrosion | - | 0.9233 | 92.33% |
| Eye irritation | + | 0.9069 | 90.69% |
| Skin irritation | - | 0.5841 | 58.41% |
| Skin corrosion | - | 0.8193 | 81.93% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9275 | 92.75% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8868 | 88.68% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5763 | 57.63% |
| Acute Oral Toxicity (c) | III | 0.6449 | 64.49% |
| Estrogen receptor binding | - | 0.9610 | 96.10% |
| Androgen receptor binding | - | 0.8809 | 88.09% |
| Thyroid receptor binding | - | 0.8176 | 81.76% |
| Glucocorticoid receptor binding | - | 0.8733 | 87.33% |
| Aromatase binding | - | 0.8692 | 86.92% |
| PPAR gamma | - | 0.7983 | 79.83% |
| Honey bee toxicity | - | 0.5320 | 53.20% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.6008 | 60.08% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 90.48% | 82.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.06% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.94% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.88% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.05% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.79% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129730652 |
| LOTUS | LTS0138807 |
| wikiData | Q77493292 |